SODIUM 4-[[(3-CHLORO-1,2,4-BENZOTRIAZIN-7-YL)CARBONYL]AMINO]-2-[[1-(6-CHLORO-O-TOLYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE N4-OXIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key SJAFBWOJVYGJTJ-UHFFFAOYSA-N
Smiles [Na+].CC1=NN(C(=O)C1N=Nc2cc(NC(=O)c3ccc4N=C(Cl)NN([O-])c4c3)ccc2[S](O)(=O)=O)c5c(C)cccc5Cl
InChI
InChI=1S/C25H20Cl2N8O6S/c1-12-4-3-5-16(26)22(12)34-24(37)21(13(2)32-34)31-30-18-11-15(7-9-20(18)42(39,40)41)28-23(36)14-6-8-17-19(10-14)35(38)33-25(27)29-17/h3-11,21,38H,1-2H3,(H,28,36)(H,29,33)(H,39,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20Cl2N8O6S1
Molecular Weight 630.06
AlogP 5.35
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 192.21
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 12777-30-9
NORMAN SUSDAT
CONTENTS